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Wedelobatin B

CAT: 0931-TN7305-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7305-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1589488-35-6
Target
Others
Related Pathways
Others
Bioactivity
Wedelobatin B, a natural product derived from Wedelia trilobata, exhibits significant biological activity.
Smiles
C[C@]12C=3[C@]4(C[C@@](CC3)(C(=C)C4)[H])CC[C@@]1([C@@](C(O[C@@H]5[C@@H]([C@H](C)C)C[C@H](O)C(C)=C5)=O)(C)CCC2)[H]
Molecular Formula
C30H44O3
Molecular Weight
452.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Wedelobatin B
CAS Number1589488-35-6
PubChem CID137796394
IUPAC Name(4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
Molecular FormulaC30H44O3
Molecular Weight452.7
XLogP6.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity912
SMILES
CC1=CC(C(CC1O)C(C)C)OC(=O)C2(CCCC3(C2CCC45C3=CCC(C4)C(=C)C5)C)C
InChI
InChI=1S/C30H44O3/c1-18(2)22-15-23(31)19(3)14-24(22)33-27(32)29(6)12-7-11-28(5)25(29)10-13-30-16-20(4)21(17-30)8-9-26(28)30/h9,14,18,21-25,31H,4,7-8,10-13,15-17H2,1-3,5-6H3
InChIKey
XSTKQTLRXOMFCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Wedelobatin B
CAS: 1589488-35-6
CID: 137796394
Formula: C30H44O3
MW: 452.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.7
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass452.32904526
Monoisotopic Mass452.32904526
Topological Polar Surface Area46.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity912
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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